(3S,6R,6aS)-6-[[5-[[(1S)-5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane;methylsulfinylmethane

C26H35ClFN5O4S — CID 145389957

About (3S,6R,6aS)-6-[[5-[[(1S)-5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane;methylsulfinylmethane

(3S,6R,6aS)-6-[[5-[[(1S)-5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane;methylsulfinylmethane (PubChem CID 145389957) has the molecular formula C26H35ClFN5O4S and a molecular weight of 568.12 g/mol. Its IUPAC name is (3S,6R,6aS)-6-[[5-[[(1S)-5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane;methylsulfinylmethane.

Molecular Properties

• Compound Name: (3S,6R,6aS)-6-[[5-[[(1S)-5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane;methylsulfinylmethane
• PubChem CID: 145389957
• Molecular Formula: C26H35ClFN5O4S
• Molecular Weight: 568.12 g/mol
• Exact Mass: 567.21
• IUPAC Name: (3S,6R,6aS)-6-[[5-[[(1S)-5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane;methylsulfinylmethane
• SMILES: CC.CS(C)=O.Nc1cc(F)c2c(c1)CC[C@@H]2Nc1nc2nc(O[C@@H]3CCC4[C@H](O)CO[C@@H]43)[nH]c2cc1Cl
• InChI: InChI=1S/C22H23ClFN5O3.C2H6OS.C2H6/c23-12-7-15-21(29-22(27-15)32-17-4-2-11-16(30)8-31-19(11)17)28-20(12)26-14-3-1-9-5-10(25)6-13(24)18(9)14;1-4(2)3;1-2/h5-7,11,14,16-17,19,30H,1-4,8,25H2,(H2,26,27,28,29);1-2H3;1-2H3/t11?,14-,16+,17+,19-;;/m0../s1
• InChIKey: YEAVRCKAJDAHDO-UFICHJIWSA-N
• XLogP: 4.37
• TPSA: 135.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.12
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,6aS)-6-[[5-[[(1S)-5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane;methylsulfinylmethane?

The IUPAC name of (3S,6R,6aS)-6-[[5-[[(1S)-5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane;methylsulfinylmethane (CID 145389957) is (3S,6R,6aS)-6-[[5-[[(1S)-5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane;methylsulfinylmethane.

What is the SMILES notation for (3S,6R,6aS)-6-[[5-[[(1S)-5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane;methylsulfinylmethane?

The canonical SMILES for (3S,6R,6aS)-6-[[5-[[(1S)-5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane;methylsulfinylmethane is CC.CS(C)=O.Nc1cc(F)c2c(c1)CC[C@@H]2Nc1nc2nc(O[C@@H]3CCC4[C@H](O)CO[C@@H]43)[nH]c2cc1Cl.

What is the InChIKey of (3S,6R,6aS)-6-[[5-[[(1S)-5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane;methylsulfinylmethane?

The InChIKey is YEAVRCKAJDAHDO-UFICHJIWSA-N. The full InChI is InChI=1S/C22H23ClFN5O3.C2H6OS.C2H6/c23-12-7-15-21(29-22(27-15)32-17-4-2-11-16(30)8-31-19(11)17)28-20(12)26-14-3-1-9-5-10(25)6-13(24)18(9)14;1-4(2)3;1-2/h5-7,11,14,16-17,19,30H,1-4,8,25H2,(H2,26,27,28,29);1-2H3;1-2H3/t11?,14-,16+,17+,19-;;/m0../s1.

What are the key properties of (3S,6R,6aS)-6-[[5-[[(1S)-5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane;methylsulfinylmethane?

(3S,6R,6aS)-6-[[5-[[(1S)-5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane;methylsulfinylmethane has a molecular weight of 568.12 g/mol, XLogP of 4.37, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,6aS)-6-[[5-[[(1S)-5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane;methylsulfinylmethane is sourced from PubChem (CID 145389957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).